2-[(3S,4R)-3-cyclopropyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid

• ChemBase编号: 338717
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2ccc(N3CCCC3)cc2)C1)C1CC1)CC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O
• InChI: InChI=1S/C20H27N3O3/c24-19(25)13-22-11-17(14-3-4-14)18(12-22)21-20(26)15-5-7-16(8-6-15)23-9-1-2-10-23/h5-8,14,17-18H,1-4,9-13H2,(H,21,26)(H,24,25)/t17-,18+/m1/s1
• InChIKey: WNIUCOAXHDZULE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-[4-(pyrrolidin-1-yl)benzamido]pyrrolidin-1-yl]acetic acid
• 别名: ((3S*,4R*)-3-cyclopropyl-4-{[4-(1-pyrrolidinyl)benzoyl]amino}-1-pyrrolidinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1481842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9843671
• LogD (pH = 7.4): -0.9812274
• Log P: -0.9782942
• 摩尔折射率: 100.4368 cm^3
• 极化性: 38.104218 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -5.58
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6